Can donor-acceptor bonded dinuclear metallocenes exist? A computational study on the stability of CpM′-MCp (M′ = B, AI, Ga, In, Tl; M = Li, Na, K) and its isomers
Organometallics, ISSN: 0276-7333, Vol: 26, Issue: 27, Page: 6839-6843
2007
- 10Citations
- 3Captures
Metric Options: CountsSelecting the 1-year or 3-year option will change the metrics count to percentiles, illustrating how an article or review compares to other articles or reviews within the selected time period in the same journal. Selecting the 1-year option compares the metrics against other articles/reviews that were also published in the same calendar year. Selecting the 3-year option compares the metrics against other articles/reviews that were also published in the same calendar year plus the two years prior.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Article Description
Recently, a series of dinuclear metallocenes CpM′-MCp connected by a donor-acceptor interaction M′→M have been designed. However, an important yet unresolved issue is whether the donor-acceptor bonded metallocenes can be intrinsically stable toward isomerization since such a simple combination might result in various isomeric forms. Therefore, in this paper, we investigate the stability toward isomerization of a series of donor-acceptor dinuclear metallocens CpM′-MCp (M′ = B, Al, Ga, In, Tl; M = Li, Na, K) at the DFT level. We find that the σ-type donor-acceptor sandwich form CpM′-MCp (A) can be the ground-state isomer only for M′ = B. For M′ = Al, Ga, In, Tl, the previously unconsidered π-type donor-acceptor sandwich form M′Cp-MCp (B), in which Cp in CpM′ acts as a donor and M acts as an acceptor, is more stable. Moreover, the classical isomer R E-ERR′ is very important for the homonuclear group 13 compounds; the classical isomer CpM′Cp-M (F) in sandwich form plays only a minor role except for cis-CpBCp-Li, which is nearly isoenergetic with the σ-type donor-acceptor isomer CpB-LiCp. Finally, Cp*M′ (Cp* = methyl-substituted cyclopentadienyl group) will significantly stabilize the σ-type donor-acceptor isomer relative to the classical one, yet has little influence on the energy differences between the σ- and π-type donor-acceptor isomers. Therefore, our results should provide useful guides for future synthetic effort aimed at the other donor-acceptor bonded dinuclear metallocenes. © 2007 American Chemical Society.
Bibliographic Details
Provide Feedback
Have ideas for a new metric? Would you like to see something else here?Let us know